Molecular docking analysis of protein target 2XCS with ligands 4c and GSK299423.

Ligands	Hydrogen bonding interactions	Aromatic H-bond interactions	π–π stacking interactions
4c	Four interactions: from residue Met1121 (chain B, one interaction, = 2.06 Å), from residue Arg1122 (chain B, one interaction, = 2.43 Å), and from residue DG10 (chain F, two interactions, = 1.76 and 2.02 Å)	One interaction: from residue E:DC11 (one interaction with = 3.75 Å)	Four interactions: from residue E:DG10 (one interaction, = 3.99 Å), and from residue F:DG10 (two interactions, = 3.75 and 3.96 Å), and from residue E:DC11 (one interaction, = 4.08 Å)
4f	Two interactions: from residue Met1121 (chain B, one interaction, = 2.11 Å), and from residue Arg1122 (chain B, one interaction, = 2.45 Å)	Two interactions: from residue E:DC11 (two interactions with = 3.25 and 3.36 Å)	Three interactions: from residue E:DG10 (one interaction, = 4.15 Å), from residue F:DG10 (one interaction, = 4.09 Å), and from residues F:DC11 (one interaction, = 3.56 Å)
4g	Five interactions: from residue Ala1120 (chain B, one interaction, = 2.12 Å), from Arg1122 (chain B, one interaction, = 2.31 Å), from residue DA7 (chain E, one interaction, = 2.61 Å), from residue DC11 (chain F, two interactions, = 1.63 and 2.18 Å)	None	Four interactions: from residue E:DG10 (one interaction, = 4.00 Å), from residue E:DC11 (one interaction, = 3.98 Å), from residue F:DG10 (one interaction, = 4.11 Å), and from residues F:DC11 (one interaction, = 3.76 Å)
4h	Four interactions: from residue Ala1118 (chain B, one interaction, = 2.02 Å), from Met1121 (chain B, one interaction, = 1.95 Å), from residue DC11 (chain F, two interactions, = 1.75 and 2.02 Å)	None	Three interactions: from residue F:DG10 (two interactions, = 3.68 and 4.15 Å), and from residue F:DC11 (one interaction, = 3.51 Å)
GSK299423	One interaction: from residue DG10 (one interaction to 2° amino group (chain F, = 1.96 Å))	Two interactions: from residue Tyr1087, two interactions to the oxygen atom in the oxathiole moiety of [1,3]oxathiolo[5,4-c]pyridine ring of GSK299423 (chain B, = 3.44 and 3.46 Å), and another from residue Glu1088 to oxathiole C–H (chain B, = 3.72 Å)	One interaction: one interaction from residue E:DC11 ( = 3.70 Å)